ChemSpider 2D Image | b-Santalol | C15H24O

b-Santalol

  • Molecular FormulaC15H24O
  • Average mass220.350 Da
  • Monoisotopic mass220.182709 Da
  • ChemSpider ID16736012
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 3 of 3 defined stereocentres


More details:






Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(2Z)-2-Methyl-5-[(1R,2S,4S)-2-methyl-3-methylenbicyclo[2.2.1]hept-2-yl]-2-penten-1-ol [German] [ACD/IUPAC Name]
(2Z)-2-Methyl-5-[(1R,2S,4S)-2-methyl-3-methylenebicyclo[2.2.1]hept-2-yl]-2-penten-1-ol [ACD/IUPAC Name]
(2Z)-2-Méthyl-5-[(1R,2S,4S)-2-méthyl-3-méthylènebicyclo[2.2.1]hept-2-yl]-2-pentén-1-ol [French] [ACD/IUPAC Name]
(2Z)-2-methyl-5-[(1R,2S,4S)-2-methyl-3-methylidenebicyclo[2.2.1]hept-2-yl]pent-2-en-1-ol
201-027-2 [EINECS]
2-Methyl-5-(2-methyl-3-methylene-2-norbornyl)-2-penten-1-ol
2-Penten-1-ol, 2-methyl-5-[(1R,2S,4S)-2-methyl-3-methylenebicyclo[2.2.1]hept-2-yl]-, (2Z)- [ACD/Index Name]
77-42-9 [RN]
b-Santalol
β-Santalol
More...

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 312.0±11.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 64.1±6.0 kJ/mol
Flash Point: 116.3±15.6 °C
Index of Refraction: 1.515
Molar Refractivity: 68.1±0.4 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.87
ACD/LogD (pH 5.5): 4.57
ACD/BCF (pH 5.5): 1751.15
ACD/KOC (pH 5.5): 7297.40
ACD/LogD (pH 7.4): 4.57
ACD/BCF (pH 7.4): 1751.15
ACD/KOC (pH 7.4): 7297.40
Polar Surface Area: 20 Å2
Polarizability: 27.0±0.5 10-24cm3
Surface Tension: 35.2±5.0 dyne/cm
Molar Volume: 225.9±5.0 cm3

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  5.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  309.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  80.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.37E-005  (Modified Grain method)
    MP  (exp database):  < 25 deg C
    BP  (exp database):  177.5 @ 17 mm Hg deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4.188
       log Kow used: 5.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.5005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.52E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.102E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.18  (KowWin est)
  Log Kaw used:  -2.987  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.167
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6174
   Biowin2 (Non-Linear Model)     :   0.3261
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6601  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5058  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5370
   Biowin6 (MITI Non-Linear Model):   0.3614
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0517
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.00983 Pa (7.37E-005 mm Hg)
  Log Koa (Koawin est  ): 8.167
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000305 
       Octanol/air (Koa) model:  3.61E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0109 
       Mackay model           :  0.0238 
       Octanol/air (Koa) model:  0.00288 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 149.6425 E-12 cm3/molecule-sec
      Half-Life =     0.071 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.858 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    44.137501 E-17 cm3/molecule-sec
      Half-Life =     0.026 Days (at 7E11 mol/cm3)
      Half-Life =     37.389 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0174 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1356
      Log Koc:  3.132 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.288 (BCF = 1940)
       log Kow used: 5.18 (estimated)

 Volatilization from Water:
    Henry LC:  2.52E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:         36  hours   (1.5 days)
    Half-Life from Model Lake :      517.2  hours   (21.55 days)

 Removal In Wastewater Treatment:
    Total removal:              82.71  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    81.83  percent
    Total to Air:                0.17  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.016           0.457        1000       
   Water     9.6             900          1000       
   Soil      58.1            1.8e+003     1000       
   Sediment  32.2            8.1e+003     0          
     Persistence Time: 1.49e+003 hr




                    

Click to predict properties on the Chemicalize site





Feedback Form